N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine

C19H31N5O3S — CID 45187019

IUPACN-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine
SMILESCCCS(=O)(=O)c1ncc(CN(C)Cc2nccn2CC)n1CC1CCCO1
InChIInChI=1S/C19H31N5O3S/c1-4-11-28(25,26)19-21-12-16(24(19)14-17-7-6-10-27-17)13-22(3)15-18-20-8-9-23(18)5-2/h8-9,12,17H,4-7,10-11,13-15H2,1-3H3
InChIKeyGAANWNVNMZJYKZ-UHFFFAOYSA-N
MW409.56 g/mol
LogP2.09
Rot. Bonds10

About N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine

N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine (PubChem CID 45187019) has the molecular formula C19H31N5O3S and a molecular weight of 409.56 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine
PubChem CID45187019
Molecular FormulaC19H31N5O3S
Molecular Weight409.56 g/mol
Exact Mass409.21
IUPAC NameN-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine
SMILESCCCS(=O)(=O)c1ncc(CN(C)Cc2nccn2CC)n1CC1CCCO1
InChIInChI=1S/C19H31N5O3S/c1-4-11-28(25,26)19-21-12-16(24(19)14-17-7-6-10-27-17)13-22(3)15-18-20-8-9-23(18)5-2/h8-9,12,17H,4-7,10-11,13-15H2,1-3H3
InChIKeyGAANWNVNMZJYKZ-UHFFFAOYSA-N
XLogP2.09
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
The IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine (CID 45187019) is N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine is CCCS(=O)(=O)c1ncc(CN(C)Cc2nccn2CC)n1CC1CCCO1.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
The InChIKey is GAANWNVNMZJYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O3S/c1-4-11-28(25,26)19-21-12-16(24(19)14-17-7-6-10-27-17)13-22(3)15-18-20-8-9-23(18)5-2/h8-9,12,17H,4-7,10-11,13-15H2,1-3H3.
What are the key properties of N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine?
N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine has a molecular weight of 409.56 g/mol, XLogP of 2.09, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-1-[3-(oxolan-2-ylmethyl)-2-propylsulfonylimidazol-4-yl]methanamine is sourced from PubChem (CID 45187019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).